ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate

C12H17Br2NO2S — CID 80535552

IUPACethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO2S/c1-3-17-11(16)5-7(2)4-9(15)10-6-8(13)12(14)18-10/h6-7,9H,3-5,15H2,1-2H3
InChIKeyYNKCOAPUGDVQCK-UHFFFAOYSA-N
MW399.15 g/mol
LogP4.25
Rot. Bonds6

About ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate

ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate (PubChem CID 80535552) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
PubChem CID80535552
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC Nameethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
SMILESCCOC(=O)CC(C)CC(N)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO2S/c1-3-17-11(16)5-7(2)4-9(15)10-6-8(13)12(14)18-10/h6-7,9H,3-5,15H2,1-2H3
InChIKeyYNKCOAPUGDVQCK-UHFFFAOYSA-N
XLogP4.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 102828928
(1S)-1-(4,5-dibromothiophen-2-yl)-3-methylbutan-1-amine
CID 131013810
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844868
(1R)-1-(4,5-dibromothiophen-2-yl)-4-methylpentan-1-amine
CID 171215563
(1S)-1-(4,5-dibromothiophen-2-yl)pentan-1-amine
CID 171235173
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
methyl 5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 65278316
1-(4-bromo-5-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102827028
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
1-(4,5-dibromothiophen-2-yl)-3-methylidenepentan-1-amine
CID 105005773

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate?
The IUPAC name of ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate (CID 80535552) is ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate is CCOC(=O)CC(C)CC(N)c1cc(Br)c(Br)s1.
What is the InChIKey of ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate?
The InChIKey is YNKCOAPUGDVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-3-17-11(16)5-7(2)4-9(15)10-6-8(13)12(14)18-10/h6-7,9H,3-5,15H2,1-2H3.
What are the key properties of ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate?
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate has a molecular weight of 399.15 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate is sourced from PubChem (CID 80535552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).